REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3a4e_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGGLHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTNP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 175.020 174.990 0.050 0.000 1.270 10 C CA 0.000 59.046 59.018 0.047 0.000 1.963 10 C CB 0.000 27.785 27.740 0.075 0.000 2.134 11 P HA 0.226 nan 4.420 nan 0.000 0.257 11 P C -0.222 177.128 177.300 0.083 0.000 1.241 11 P CA 0.247 63.426 63.100 0.132 0.000 0.816 11 P CB 0.468 32.347 31.700 0.298 0.000 1.150 12 L N 1.538 122.694 121.223 -0.112 0.000 2.476 12 L HA 0.500 4.838 4.340 -0.003 0.000 0.269 12 L C -0.940 175.858 176.870 -0.120 0.000 0.965 12 L CA -0.828 53.925 54.840 -0.146 0.000 0.845 12 L CB 1.720 43.485 42.059 -0.489 0.000 1.259 12 L HN -0.150 nan 8.230 nan 0.000 0.403 13 M N 4.203 123.750 119.600 -0.089 0.000 2.593 13 M HA 0.858 5.336 4.480 -0.003 0.000 0.290 13 M C -1.691 174.520 176.300 -0.148 0.000 1.244 13 M CA -0.929 54.271 55.300 -0.166 0.000 0.857 13 M CB 2.166 34.630 32.600 -0.226 0.000 1.738 13 M HN 0.242 nan 8.290 nan 0.000 0.461 14 V N 1.656 121.455 119.914 -0.192 0.000 2.709 14 V HA 0.669 4.787 4.120 -0.003 0.000 0.308 14 V C -1.019 174.979 176.094 -0.160 0.000 1.062 14 V CA -0.522 61.693 62.300 -0.142 0.000 0.901 14 V CB 2.306 34.058 31.823 -0.119 0.000 1.003 14 V HN 0.931 nan 8.190 nan 0.000 0.425 15 K N 2.964 123.291 120.400 -0.122 0.000 2.443 15 K HA 0.816 5.134 4.320 -0.003 0.000 0.252 15 K C -1.817 174.723 176.600 -0.100 0.000 0.933 15 K CA -0.403 55.819 56.287 -0.110 0.000 0.792 15 K CB 2.107 34.555 32.500 -0.085 0.000 1.185 15 K HN 0.425 nan 8.250 nan 0.000 0.425 16 V N 5.459 125.304 119.914 -0.116 0.000 2.577 16 V HA 0.506 4.624 4.120 -0.003 0.000 0.303 16 V C -0.758 175.252 176.094 -0.141 0.000 1.042 16 V CA -0.843 61.371 62.300 -0.143 0.000 0.872 16 V CB 1.469 33.161 31.823 -0.219 0.000 0.998 16 V HN 0.672 nan 8.190 nan 0.000 0.423 17 L N 3.112 124.273 121.223 -0.103 0.000 2.330 17 L HA 0.680 5.018 4.340 -0.003 0.000 0.271 17 L C -0.730 176.109 176.870 -0.052 0.000 1.013 17 L CA -0.571 54.233 54.840 -0.061 0.000 0.816 17 L CB 2.168 44.223 42.059 -0.008 0.000 1.287 17 L HN 0.591 nan 8.230 nan 0.000 0.435 18 D N 1.118 121.518 120.400 0.000 0.000 2.381 18 D HA 0.381 5.019 4.640 -0.003 0.000 0.235 18 D C 0.179 176.594 176.300 0.193 0.000 1.068 18 D CA -0.398 53.664 54.000 0.104 0.000 0.832 18 D CB 2.250 43.123 40.800 0.121 0.000 1.101 18 D HN 0.590 nan 8.370 nan 0.000 0.515 19 A N 3.255 126.238 122.820 0.272 0.000 2.251 19 A HA 0.140 4.459 4.320 -0.003 0.000 0.209 19 A C 1.625 179.337 177.584 0.214 0.000 1.187 19 A CA 0.161 52.322 52.037 0.206 0.000 0.823 19 A CB 0.239 19.353 19.000 0.189 0.000 0.846 19 A HN 0.461 nan 8.150 nan 0.000 0.486 20 V N -0.485 119.614 119.914 0.308 0.000 2.492 20 V HA -0.038 4.080 4.120 -0.003 0.000 0.241 20 V C 2.337 178.544 176.094 0.189 0.000 1.041 20 V CA 1.325 63.774 62.300 0.249 0.000 1.057 20 V CB -0.462 31.572 31.823 0.351 0.000 0.711 20 V HN 0.492 nan 8.190 nan 0.000 0.468 21 R N 0.271 120.895 120.500 0.206 0.000 2.246 21 R HA 0.211 4.550 4.340 -0.003 0.000 0.199 21 R C 1.343 177.706 176.300 0.104 0.000 0.984 21 R CA 0.687 56.871 56.100 0.140 0.000 1.015 21 R CB 0.068 30.451 30.300 0.138 0.000 0.930 21 R HN 0.555 nan 8.270 nan 0.000 0.475 22 G N 2.237 111.103 108.800 0.108 0.000 2.324 22 G HA2 -0.271 3.688 3.960 -0.003 0.000 0.292 22 G HA3 -0.271 3.688 3.960 -0.003 0.000 0.292 22 G C -0.178 174.760 174.900 0.063 0.000 1.079 22 G CA 0.564 45.711 45.100 0.078 0.000 1.026 22 G HN 0.453 nan 8.290 nan 0.000 0.506 23 S N -1.072 114.668 115.700 0.067 0.000 2.607 23 S HA 0.891 5.359 4.470 -0.003 0.000 0.273 23 S C -2.845 171.775 174.600 0.032 0.000 1.148 23 S CA -1.075 57.154 58.200 0.050 0.000 0.833 23 S CB 3.187 66.423 63.200 0.060 0.000 1.130 23 S HN 0.315 nan 8.310 nan 0.000 0.470 24 P HA 0.272 nan 4.420 nan 0.000 0.267 24 P C -0.699 176.584 177.300 -0.029 0.000 1.200 24 P CA -0.038 63.052 63.100 -0.016 0.000 0.772 24 P CB 0.232 31.926 31.700 -0.011 0.000 0.855 25 A N 4.683 127.425 122.820 -0.131 0.000 2.415 25 A HA 0.437 4.755 4.320 -0.003 0.000 0.309 25 A C 0.750 178.243 177.584 -0.151 0.000 1.356 25 A CA -0.778 51.097 52.037 -0.270 0.000 0.998 25 A CB -0.999 17.538 19.000 -0.772 0.000 1.145 25 A HN 0.614 nan 8.150 nan 0.000 0.545 26 I N -0.318 120.278 120.570 0.043 0.000 2.532 26 I HA 0.373 4.541 4.170 -0.003 0.000 0.292 26 I C -0.011 176.146 176.117 0.067 0.000 1.014 26 I CA -0.557 60.764 61.300 0.036 0.000 1.340 26 I CB 0.745 38.769 38.000 0.040 0.000 1.422 26 I HN 0.618 nan 8.210 nan 0.000 0.528 27 N N 2.390 121.101 118.700 0.018 0.000 2.740 27 N HA -0.129 4.610 4.740 -0.003 0.000 0.248 27 N C -0.757 174.770 175.510 0.029 0.000 1.062 27 N CA 0.567 53.628 53.050 0.018 0.000 0.704 27 N CB -1.321 37.182 38.487 0.026 0.000 0.968 27 N HN 0.507 nan 8.380 nan 0.000 0.547 28 V N 0.400 120.300 119.914 -0.023 0.000 2.432 28 V HA 0.568 4.686 4.120 -0.003 0.000 0.275 28 V C 1.003 177.066 176.094 -0.051 0.000 1.043 28 V CA -0.766 61.504 62.300 -0.050 0.000 0.925 28 V CB 1.556 33.264 31.823 -0.192 0.000 0.985 28 V HN 0.400 nan 8.190 nan 0.000 0.466 29 A N 5.357 128.169 122.820 -0.014 0.000 2.401 29 A HA 0.669 4.987 4.320 -0.003 0.000 0.259 29 A C -0.425 177.145 177.584 -0.023 0.000 1.103 29 A CA -0.230 51.795 52.037 -0.021 0.000 0.789 29 A CB 0.592 19.630 19.000 0.063 0.000 1.035 29 A HN 0.700 nan 8.150 nan 0.000 0.491 30 V N 4.163 124.011 119.914 -0.110 0.000 2.638 30 V HA 0.387 4.505 4.120 -0.003 0.000 0.306 30 V C -0.584 175.384 176.094 -0.210 0.000 1.052 30 V CA -0.582 61.667 62.300 -0.085 0.000 0.885 30 V CB 1.727 33.484 31.823 -0.110 0.000 0.999 30 V HN 0.977 nan 8.190 nan 0.000 0.424 31 H N 2.665 121.649 119.070 -0.142 0.000 2.538 31 H HA 0.667 5.221 4.556 -0.003 0.000 0.353 31 H C -1.162 173.957 175.328 -0.347 0.000 1.109 31 H CA -0.544 55.329 56.048 -0.292 0.000 1.192 31 H CB 2.625 32.185 29.762 -0.336 0.000 1.555 31 H HN 0.401 nan 8.280 nan 0.000 0.518 32 V N 4.342 124.066 119.914 -0.317 0.000 2.513 32 V HA 0.351 4.469 4.120 -0.003 0.000 0.299 32 V C -0.584 175.328 176.094 -0.303 0.000 1.035 32 V CA -0.608 61.614 62.300 -0.129 0.000 0.889 32 V CB 1.224 33.120 31.823 0.121 0.000 0.988 32 V HN 0.490 nan 8.190 nan 0.000 0.440 33 F N 2.505 122.574 119.950 0.199 0.000 2.577 33 F HA 0.716 5.242 4.527 -0.003 0.000 0.318 33 F C 0.154 176.116 175.800 0.269 0.000 1.065 33 F CA -0.800 57.359 58.000 0.266 0.000 0.929 33 F CB 1.943 41.073 39.000 0.217 0.000 1.237 33 F HN 0.296 nan 8.300 nan 0.000 0.468 34 R N 1.923 122.646 120.500 0.371 0.000 2.534 34 R HA 0.357 4.695 4.340 -0.003 0.000 0.301 34 R C -0.909 175.341 176.300 -0.084 0.000 0.961 34 R CA -0.889 55.125 56.100 -0.142 0.000 0.871 34 R CB 1.577 31.620 30.300 -0.428 0.000 1.170 34 R HN 0.725 nan 8.270 nan 0.000 0.446 35 K N 2.780 122.950 120.400 -0.383 0.000 2.379 35 K HA 0.206 4.524 4.320 -0.003 0.000 0.284 35 K C -0.616 175.750 176.600 -0.389 0.000 1.044 35 K CA -0.020 55.870 56.287 -0.661 0.000 0.974 35 K CB 0.916 32.865 32.500 -0.918 0.000 0.962 35 K HN 0.653 nan 8.250 nan 0.000 0.474 36 A N 3.369 126.003 122.820 -0.310 0.000 2.257 36 A HA 0.474 4.792 4.320 -0.003 0.000 0.289 36 A C 1.070 178.542 177.584 -0.186 0.000 1.095 36 A CA 0.218 52.145 52.037 -0.184 0.000 0.836 36 A CB 0.765 19.698 19.000 -0.112 0.000 1.111 36 A HN 0.925 nan 8.150 nan 0.000 0.497 37 A N 0.204 122.948 122.820 -0.126 0.000 1.978 37 A HA -0.140 4.178 4.320 -0.003 0.000 0.220 37 A C 1.263 178.779 177.584 -0.113 0.000 1.170 37 A CA 2.125 54.095 52.037 -0.111 0.000 0.636 37 A CB -0.672 18.284 19.000 -0.074 0.000 0.810 37 A HN 0.894 nan 8.150 nan 0.000 0.448 38 D N -1.829 118.505 120.400 -0.109 0.000 2.325 38 D HA 0.160 4.798 4.640 -0.003 0.000 0.234 38 D C -0.252 175.966 176.300 -0.137 0.000 1.122 38 D CA 0.476 54.416 54.000 -0.102 0.000 0.850 38 D CB -0.514 40.242 40.800 -0.073 0.000 0.921 38 D HN 0.324 nan 8.370 nan 0.000 0.513 39 D N -0.829 119.449 120.400 -0.202 0.000 3.077 39 D HA -0.175 4.463 4.640 -0.003 0.000 0.217 39 D C -0.209 175.883 176.300 -0.345 0.000 1.162 39 D CA 1.602 55.431 54.000 -0.286 0.000 0.943 39 D CB -1.619 39.055 40.800 -0.211 0.000 1.122 39 D HN 0.608 nan 8.370 nan 0.000 0.413 40 T N -3.576 110.815 114.554 -0.272 0.000 2.902 40 T HA 0.489 4.837 4.350 -0.003 0.000 0.280 40 T C 0.060 174.580 174.700 -0.301 0.000 0.992 40 T CA -0.706 61.262 62.100 -0.219 0.000 1.015 40 T CB 0.962 69.784 68.868 -0.077 0.000 1.044 40 T HN 0.190 nan 8.240 nan 0.000 0.520 41 W N 1.483 122.738 121.300 -0.075 0.000 2.360 41 W HA 0.450 5.109 4.660 -0.001 0.000 0.344 41 W C 0.438 177.007 176.519 0.083 0.000 1.025 41 W CA -0.629 56.682 57.345 -0.057 0.000 1.480 41 W CB 0.381 29.695 29.460 -0.244 0.000 1.350 41 W HN 0.728 nan 8.180 nan 0.000 0.382 42 E N 5.040 125.427 120.200 0.311 0.000 2.338 42 E HA 0.222 4.570 4.350 -0.003 0.000 0.272 42 E C -2.195 174.681 176.600 0.459 0.000 1.029 42 E CA -2.221 54.359 56.400 0.302 0.000 0.872 42 E CB 0.686 30.486 29.700 0.167 0.000 1.015 42 E HN -0.003 nan 8.360 nan 0.000 0.417 43 P HA 0.006 nan 4.420 nan 0.000 0.266 43 P C -0.808 176.612 177.300 0.200 0.000 1.195 43 P CA 0.376 63.614 63.100 0.230 0.000 0.768 43 P CB 0.366 32.151 31.700 0.142 0.000 0.838 44 F N 2.632 122.560 119.950 -0.036 0.000 2.496 44 F HA 0.595 5.119 4.527 -0.006 0.000 0.274 44 F C -0.103 175.679 175.800 -0.030 0.000 0.924 44 F CA 0.540 58.561 58.000 0.034 0.000 1.147 44 F CB 0.359 39.458 39.000 0.165 0.000 0.969 44 F HN 0.388 nan 8.300 nan 0.000 0.749 45 A N -0.180 122.583 122.820 -0.094 0.000 2.601 45 A HA 0.678 4.996 4.320 -0.003 0.000 0.291 45 A C -1.147 176.314 177.584 -0.206 0.000 1.075 45 A CA 0.091 52.001 52.037 -0.212 0.000 0.671 45 A CB 0.695 19.569 19.000 -0.210 0.000 1.277 45 A HN 0.569 nan 8.150 nan 0.000 0.417 46 S N -0.781 114.777 115.700 -0.236 0.000 2.615 46 S HA 0.986 5.454 4.470 -0.003 0.000 0.269 46 S C -0.137 174.310 174.600 -0.254 0.000 1.161 46 S CA -0.011 57.996 58.200 -0.321 0.000 0.817 46 S CB 1.174 64.049 63.200 -0.541 0.000 1.131 46 S HN 2.668 nan 8.310 nan 0.000 0.467 47 G N 0.182 108.823 108.800 -0.265 0.000 2.428 47 G HA2 0.579 4.537 3.960 -0.003 0.000 0.305 47 G HA3 0.579 4.537 3.960 -0.003 0.000 0.305 47 G C -2.281 172.525 174.900 -0.156 0.000 1.260 47 G CA -0.823 44.171 45.100 -0.176 0.000 0.853 47 G HN 0.730 nan 8.290 nan 0.000 0.480 48 K N 0.309 120.647 120.400 -0.104 0.000 2.422 48 K HA 0.591 4.909 4.320 -0.003 0.000 0.251 48 K C -0.158 176.403 176.600 -0.066 0.000 0.933 48 K CA -0.590 55.649 56.287 -0.080 0.000 0.798 48 K CB 2.122 34.589 32.500 -0.055 0.000 1.238 48 K HN 0.825 nan 8.250 nan 0.000 0.428 49 T N -0.522 113.990 114.554 -0.070 0.000 2.930 49 T HA 0.084 4.432 4.350 -0.003 0.000 0.306 49 T C 0.787 175.466 174.700 -0.035 0.000 1.045 49 T CA -0.609 61.451 62.100 -0.066 0.000 1.134 49 T CB 0.850 69.662 68.868 -0.095 0.000 0.961 49 T HN 0.560 nan 8.240 nan 0.000 0.545 50 S N 2.095 117.786 115.700 -0.016 0.000 2.640 50 S HA 0.175 4.643 4.470 -0.003 0.000 0.262 50 S C 1.181 175.781 174.600 -0.000 0.000 1.232 50 S CA -0.817 57.384 58.200 0.002 0.000 0.988 50 S CB 0.330 63.547 63.200 0.029 0.000 1.034 50 S HN 0.740 nan 8.310 nan 0.000 0.569 51 E N 0.698 120.901 120.200 0.005 0.000 2.331 51 E HA -0.093 4.255 4.350 -0.003 0.000 0.199 51 E C 1.856 178.460 176.600 0.006 0.000 1.008 51 E CA 1.296 57.700 56.400 0.006 0.000 0.843 51 E CB -0.457 29.246 29.700 0.006 0.000 0.761 51 E HN 0.758 nan 8.360 nan 0.000 0.507 52 S N -1.192 114.513 115.700 0.009 0.000 2.556 52 S HA 0.268 4.736 4.470 -0.003 0.000 0.216 52 S C 1.514 176.110 174.600 -0.006 0.000 0.970 52 S CA 0.515 58.721 58.200 0.010 0.000 0.912 52 S CB 0.512 63.728 63.200 0.027 0.000 0.790 52 S HN 0.265 nan 8.310 nan 0.000 0.504 53 G N 0.146 108.932 108.800 -0.023 0.000 2.179 53 G HA2 -0.115 3.843 3.960 -0.003 0.000 0.260 53 G HA3 -0.115 3.843 3.960 -0.003 0.000 0.260 53 G C 0.388 175.245 174.900 -0.073 0.000 0.977 53 G CA -0.159 44.904 45.100 -0.061 0.000 0.641 53 G HN 1.127 nan 8.290 nan 0.000 0.533 54 G N -0.846 107.927 108.800 -0.045 0.000 2.437 54 G HA2 0.745 4.704 3.960 -0.003 0.000 0.319 54 G HA3 0.745 4.704 3.960 -0.003 0.000 0.319 54 G C -0.881 173.950 174.900 -0.114 0.000 1.158 54 G CA -0.328 44.715 45.100 -0.095 0.000 0.899 54 G HN 1.196 nan 8.290 nan 0.000 0.502 55 L N 1.301 122.374 121.223 -0.251 0.000 2.491 55 L HA 0.471 4.810 4.340 -0.003 0.000 0.267 55 L C -0.689 176.004 176.870 -0.296 0.000 0.971 55 L CA -0.812 53.923 54.840 -0.175 0.000 0.857 55 L CB 0.879 42.853 42.059 -0.140 0.000 1.226 55 L HN 0.654 nan 8.230 nan 0.000 0.408 56 H N 2.931 121.966 119.070 -0.059 0.000 2.693 56 H HA 0.609 5.157 4.556 -0.013 0.000 0.348 56 H C 0.723 176.011 175.328 -0.066 0.000 1.222 56 H CA -0.239 55.775 56.048 -0.058 0.000 1.270 56 H CB 1.847 31.582 29.762 -0.046 0.000 1.798 56 H HN 0.790 nan 8.280 nan 0.000 0.592 57 G N 0.362 109.210 108.800 0.080 0.000 2.155 57 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.257 57 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.257 57 G C 1.098 175.969 174.900 -0.049 0.000 0.983 57 G CA 0.640 45.744 45.100 0.007 0.000 0.676 57 G HN 0.514 nan 8.290 nan 0.000 0.528 58 L N -0.973 120.205 121.223 -0.076 0.000 2.083 58 L HA 0.139 4.477 4.340 -0.003 0.000 0.209 58 L C 1.790 178.579 176.870 -0.135 0.000 1.083 58 L CA 2.105 56.877 54.840 -0.113 0.000 0.752 58 L CB -0.154 41.833 42.059 -0.120 0.000 0.899 58 L HN 0.511 nan 8.230 nan 0.000 0.433 59 T N -2.525 111.958 114.554 -0.119 0.000 2.645 59 T HA 0.420 4.768 4.350 -0.003 0.000 0.300 59 T C -1.070 173.607 174.700 -0.038 0.000 1.210 59 T CA -0.083 61.955 62.100 -0.104 0.000 1.034 59 T CB 1.630 70.470 68.868 -0.047 0.000 1.537 59 T HN 0.163 nan 8.240 nan 0.000 0.492 60 T N -1.279 113.294 114.554 0.032 0.000 2.906 60 T HA 0.521 4.869 4.350 -0.003 0.000 0.295 60 T C 0.881 175.680 174.700 0.164 0.000 1.075 60 T CA -0.511 61.631 62.100 0.069 0.000 1.005 60 T CB 1.778 70.675 68.868 0.049 0.000 1.136 60 T HN 0.711 nan 8.240 nan 0.000 0.498 61 E N 0.390 120.684 120.200 0.156 0.000 2.130 61 E HA -0.236 4.112 4.350 -0.003 0.000 0.196 61 E C 1.735 178.452 176.600 0.196 0.000 0.998 61 E CA 1.663 58.184 56.400 0.201 0.000 0.806 61 E CB 0.021 29.802 29.700 0.135 0.000 0.738 61 E HN 0.816 nan 8.360 nan 0.000 0.459 62 E N -0.001 120.285 120.200 0.143 0.000 2.051 62 E HA -0.217 4.131 4.350 -0.003 0.000 0.192 62 E C 1.868 178.570 176.600 0.171 0.000 0.991 62 E CA 1.431 57.906 56.400 0.126 0.000 0.799 62 E CB 0.085 29.835 29.700 0.083 0.000 0.748 62 E HN 0.311 nan 8.360 nan 0.000 0.449 63 E N -0.461 119.857 120.200 0.196 0.000 2.208 63 E HA -0.112 4.236 4.350 -0.003 0.000 0.193 63 E C 0.283 177.200 176.600 0.529 0.000 0.988 63 E CA 0.063 56.617 56.400 0.256 0.000 0.828 63 E CB 0.045 29.811 29.700 0.110 0.000 0.763 63 E HN 0.096 nan 8.360 nan 0.000 0.478 64 F N 2.683 122.824 119.950 0.317 0.000 2.626 64 F HA 0.112 4.638 4.527 -0.002 0.000 0.353 64 F C 0.276 176.181 175.800 0.175 0.000 1.230 64 F CA -1.581 56.594 58.000 0.293 0.000 1.298 64 F CB -0.601 38.493 39.000 0.156 0.000 1.670 64 F HN -0.307 nan 8.300 nan 0.000 0.633 65 V N 0.963 121.025 119.914 0.246 0.000 3.385 65 V HA 0.281 4.399 4.120 -0.003 0.000 0.301 65 V C 0.647 176.717 176.094 -0.041 0.000 1.082 65 V CA -1.086 61.259 62.300 0.076 0.000 1.085 65 V CB 0.455 32.348 31.823 0.117 0.000 1.152 65 V HN 0.531 nan 8.190 nan 0.000 0.465 66 E N 0.204 120.375 120.200 -0.048 0.000 2.467 66 E HA 0.448 4.796 4.350 -0.003 0.000 0.264 66 E C 0.183 176.747 176.600 -0.060 0.000 1.020 66 E CA 0.961 57.325 56.400 -0.061 0.000 0.945 66 E CB 0.242 29.917 29.700 -0.042 0.000 0.942 66 E HN 1.303 nan 8.360 nan 0.000 0.449 67 G N 2.271 111.027 108.800 -0.073 0.000 2.320 67 G HA2 0.191 4.150 3.960 -0.003 0.000 0.297 67 G HA3 0.191 4.150 3.960 -0.003 0.000 0.297 67 G C -1.396 173.336 174.900 -0.280 0.000 1.344 67 G CA -0.964 43.984 45.100 -0.253 0.000 0.851 67 G HN 0.500 nan 8.290 nan 0.000 0.567 68 I N 0.856 121.192 120.570 -0.390 0.000 2.321 68 I HA 0.451 4.619 4.170 -0.003 0.000 0.291 68 I C -0.788 175.120 176.117 -0.348 0.000 0.998 68 I CA -0.587 60.561 61.300 -0.254 0.000 1.227 68 I CB 1.071 38.978 38.000 -0.154 0.000 1.368 68 I HN 0.393 nan 8.210 nan 0.000 0.466 69 Y N 5.015 125.138 120.300 -0.294 0.000 2.468 69 Y HA 0.495 5.046 4.550 0.001 0.000 0.342 69 Y C -0.019 175.775 175.900 -0.178 0.000 1.021 69 Y CA -0.826 57.116 58.100 -0.263 0.000 1.079 69 Y CB 1.894 39.943 38.460 -0.685 0.000 1.226 69 Y HN 0.389 nan 8.280 nan 0.000 0.460 70 K N 1.885 122.323 120.400 0.062 0.000 2.413 70 K HA 0.701 5.020 4.320 -0.003 0.000 0.257 70 K C -2.058 174.581 176.600 0.065 0.000 0.946 70 K CA -0.560 55.641 56.287 -0.143 0.000 0.823 70 K CB 1.240 33.244 32.500 -0.827 0.000 1.109 70 K HN 0.517 nan 8.250 nan 0.000 0.427 71 V N 3.871 123.849 119.914 0.105 0.000 2.370 71 V HA 0.299 4.417 4.120 -0.003 0.000 0.283 71 V C -0.572 175.547 176.094 0.042 0.000 1.023 71 V CA -0.619 61.744 62.300 0.105 0.000 0.857 71 V CB 1.258 33.172 31.823 0.151 0.000 0.985 71 V HN 0.843 nan 8.190 nan 0.000 0.443 72 E N 4.836 125.058 120.200 0.036 0.000 2.165 72 E HA 0.585 4.933 4.350 -0.003 0.000 0.266 72 E C -1.252 175.332 176.600 -0.027 0.000 0.889 72 E CA -0.531 55.847 56.400 -0.037 0.000 0.756 72 E CB 1.405 31.069 29.700 -0.060 0.000 1.131 72 E HN 0.650 nan 8.360 nan 0.000 0.411 73 I N 3.742 124.277 120.570 -0.059 0.000 2.354 73 I HA 0.201 4.369 4.170 -0.003 0.000 0.292 73 I C -0.466 175.644 176.117 -0.012 0.000 0.989 73 I CA -0.747 60.517 61.300 -0.061 0.000 1.188 73 I CB 1.487 39.405 38.000 -0.136 0.000 1.342 73 I HN 0.455 nan 8.210 nan 0.000 0.457 74 D N 5.232 125.648 120.400 0.027 0.000 2.631 74 D HA 0.044 4.682 4.640 -0.003 0.000 0.227 74 D C 1.589 177.938 176.300 0.082 0.000 1.146 74 D CA 0.063 54.119 54.000 0.094 0.000 1.009 74 D CB 0.718 41.586 40.800 0.114 0.000 1.057 74 D HN 0.644 nan 8.370 nan 0.000 0.509 75 T N -1.714 112.887 114.554 0.078 0.000 2.833 75 T HA -0.217 4.132 4.350 -0.003 0.000 0.269 75 T C 1.740 176.592 174.700 0.253 0.000 1.054 75 T CA 0.798 62.962 62.100 0.107 0.000 1.135 75 T CB 0.236 69.209 68.868 0.175 0.000 0.869 75 T HN 0.189 nan 8.240 nan 0.000 0.466 76 K N 0.955 121.493 120.400 0.229 0.000 2.026 76 K HA -0.064 4.254 4.320 -0.003 0.000 0.208 76 K C 2.607 179.319 176.600 0.188 0.000 1.048 76 K CA 1.450 57.874 56.287 0.228 0.000 0.929 76 K CB -0.320 32.246 32.500 0.111 0.000 0.713 76 K HN 0.355 nan 8.250 nan 0.000 0.439 77 S N 0.111 115.891 115.700 0.133 0.000 2.382 77 S HA -0.180 4.288 4.470 -0.003 0.000 0.228 77 S C 1.565 176.208 174.600 0.071 0.000 1.027 77 S CA 1.271 59.526 58.200 0.092 0.000 0.991 77 S CB -0.456 62.790 63.200 0.077 0.000 0.823 77 S HN 0.424 nan 8.310 nan 0.000 0.469 78 Y N 0.821 121.078 120.300 -0.071 0.000 2.114 78 Y HA -0.195 4.358 4.550 0.005 0.000 0.284 78 Y C 1.874 177.664 175.900 -0.184 0.000 1.143 78 Y CA 1.397 59.370 58.100 -0.212 0.000 1.135 78 Y CB -0.555 37.660 38.460 -0.409 0.000 0.980 78 Y HN 0.274 nan 8.280 nan 0.000 0.499 79 W N 0.901 122.237 121.300 0.059 0.000 2.381 79 W HA -0.100 4.559 4.660 -0.002 0.000 0.301 79 W C 2.340 178.821 176.519 -0.063 0.000 1.205 79 W CA 1.174 58.504 57.345 -0.026 0.000 1.285 79 W CB -0.170 29.344 29.460 0.090 0.000 1.133 79 W HN -0.118 nan 8.180 nan 0.000 0.521 80 K N 0.153 120.661 120.400 0.179 0.000 2.147 80 K HA -0.113 4.205 4.320 -0.003 0.000 0.205 80 K C 2.166 178.780 176.600 0.023 0.000 1.049 80 K CA 1.335 57.678 56.287 0.092 0.000 0.936 80 K CB -0.518 32.027 32.500 0.075 0.000 0.722 80 K HN 0.148 nan 8.250 nan 0.000 0.446 81 A N 1.236 124.032 122.820 -0.039 0.000 1.968 81 A HA -0.046 4.272 4.320 -0.003 0.000 0.217 81 A C 1.948 179.478 177.584 -0.091 0.000 1.169 81 A CA 0.954 52.947 52.037 -0.073 0.000 0.638 81 A CB -0.307 18.625 19.000 -0.114 0.000 0.812 81 A HN 0.160 nan 8.150 nan 0.000 0.446 82 L N -1.266 119.881 121.223 -0.127 0.000 2.558 82 L HA 0.189 4.527 4.340 -0.003 0.000 0.225 82 L C 1.447 178.324 176.870 0.011 0.000 1.128 82 L CA 0.530 55.311 54.840 -0.099 0.000 0.868 82 L CB -0.105 41.851 42.059 -0.171 0.000 1.006 82 L HN 0.574 nan 8.230 nan 0.000 0.454 83 G N 1.404 110.225 108.800 0.035 0.000 2.204 83 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.244 83 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.244 83 G C -0.218 174.732 174.900 0.082 0.000 1.062 83 G CA -0.170 44.961 45.100 0.052 0.000 0.798 83 G HN 0.286 nan 8.290 nan 0.000 0.496 84 I N 0.224 120.874 120.570 0.132 0.000 2.533 84 I HA 0.444 4.612 4.170 -0.003 0.000 0.290 84 I C 0.421 176.604 176.117 0.110 0.000 1.056 84 I CA -0.907 60.471 61.300 0.129 0.000 1.057 84 I CB 2.222 40.355 38.000 0.222 0.000 1.240 84 I HN 0.117 nan 8.210 nan 0.000 0.423 85 S N 7.472 123.208 115.700 0.059 0.000 2.455 85 S HA 0.414 4.883 4.470 -0.003 0.000 0.278 85 S C -2.220 172.360 174.600 -0.033 0.000 1.216 85 S CA -0.886 57.342 58.200 0.047 0.000 1.055 85 S CB 0.230 63.475 63.200 0.075 0.000 0.939 85 S HN 0.387 nan 8.310 nan 0.000 0.494 86 P HA 0.346 nan 4.420 nan 0.000 0.287 86 P C 0.038 177.133 177.300 -0.343 0.000 1.292 86 P CA -0.713 62.248 63.100 -0.231 0.000 0.879 86 P CB 1.063 32.785 31.700 0.037 0.000 1.214 87 F N 0.379 119.890 119.950 -0.731 0.000 2.383 87 F HA 0.177 4.701 4.527 -0.005 0.000 0.287 87 F C 0.851 176.368 175.800 -0.471 0.000 1.069 87 F CA 0.721 58.234 58.000 -0.812 0.000 1.402 87 F CB -0.497 37.749 39.000 -1.256 0.000 1.116 87 F HN 0.280 nan 8.300 nan 0.000 0.549 88 H N 0.399 119.376 119.070 -0.155 0.000 2.505 88 H HA 0.189 4.745 4.556 -0.000 0.000 0.355 88 H C 1.183 176.396 175.328 -0.192 0.000 1.179 88 H CA -0.108 55.843 56.048 -0.162 0.000 1.343 88 H CB 0.679 30.531 29.762 0.150 0.000 1.501 88 H HN 0.007 nan 8.280 nan 0.000 0.569 89 E N 0.908 120.993 120.200 -0.193 0.000 2.076 89 E HA -0.029 4.319 4.350 -0.003 0.000 0.190 89 E C -0.139 176.308 176.600 -0.254 0.000 0.979 89 E CA 1.105 57.298 56.400 -0.345 0.000 0.807 89 E CB 0.132 29.426 29.700 -0.677 0.000 0.761 89 E HN 0.759 nan 8.360 nan 0.000 0.454 90 H N -3.010 116.089 119.070 0.048 0.000 2.917 90 H HA 0.651 5.204 4.556 -0.004 0.000 0.299 90 H C -1.300 173.941 175.328 -0.146 0.000 1.418 90 H CA -0.670 55.361 56.048 -0.028 0.000 1.138 90 H CB 0.749 30.488 29.762 -0.040 0.000 1.830 90 H HN 0.021 nan 8.280 nan 0.000 0.514 91 A N 0.517 123.232 122.820 -0.174 0.000 2.318 91 A HA 0.604 4.922 4.320 -0.003 0.000 0.324 91 A C -0.790 176.669 177.584 -0.209 0.000 1.170 91 A CA -0.822 50.843 52.037 -0.620 0.000 0.810 91 A CB 0.735 18.925 19.000 -1.351 0.000 1.198 91 A HN 0.605 nan 8.150 nan 0.000 0.484 92 E N 1.430 121.606 120.200 -0.041 0.000 2.222 92 E HA 0.563 4.911 4.350 -0.003 0.000 0.267 92 E C -1.451 175.194 176.600 0.075 0.000 0.884 92 E CA -0.875 55.536 56.400 0.019 0.000 0.764 92 E CB 2.336 32.057 29.700 0.034 0.000 1.169 92 E HN 0.260 nan 8.360 nan 0.000 0.413 93 V N 2.473 122.438 119.914 0.085 0.000 2.443 93 V HA 0.275 4.393 4.120 -0.003 0.000 0.293 93 V C -0.503 175.743 176.094 0.253 0.000 1.021 93 V CA -0.805 61.594 62.300 0.165 0.000 0.848 93 V CB 1.767 33.681 31.823 0.151 0.000 0.998 93 V HN 0.466 nan 8.190 nan 0.000 0.424 94 V N 6.537 126.605 119.914 0.257 0.000 2.487 94 V HA 0.748 4.866 4.120 -0.003 0.000 0.298 94 V C -0.638 175.674 176.094 0.363 0.000 1.028 94 V CA -0.555 61.888 62.300 0.239 0.000 0.860 94 V CB 1.397 33.311 31.823 0.151 0.000 0.991 94 V HN 0.830 nan 8.190 nan 0.000 0.427 95 F N 0.915 120.942 119.950 0.128 0.000 2.665 95 F HA 0.680 5.210 4.527 0.006 0.000 0.308 95 F C -0.409 175.448 175.800 0.095 0.000 1.112 95 F CA -0.881 57.172 58.000 0.088 0.000 0.972 95 F CB 1.138 40.163 39.000 0.041 0.000 1.295 95 F HN 0.246 nan 8.300 nan 0.000 0.440 96 T N 2.482 117.134 114.554 0.164 0.000 2.851 96 T HA 0.653 5.002 4.350 -0.003 0.000 0.298 96 T C -0.090 174.687 174.700 0.129 0.000 0.977 96 T CA 0.203 62.344 62.100 0.068 0.000 1.126 96 T CB 0.769 69.680 68.868 0.072 0.000 0.916 96 T HN 0.918 nan 8.240 nan 0.000 0.529 97 A N 3.552 126.366 122.820 -0.010 0.000 2.350 97 A HA 0.684 5.002 4.320 -0.003 0.000 0.324 97 A C 0.579 178.117 177.584 -0.076 0.000 1.118 97 A CA -0.958 51.004 52.037 -0.125 0.000 0.783 97 A CB 0.266 18.884 19.000 -0.637 0.000 1.236 97 A HN 0.963 nan 8.150 nan 0.000 0.457 98 N N 0.446 119.185 118.700 0.066 0.000 2.850 98 N HA -0.212 4.526 4.740 -0.003 0.000 0.249 98 N C 0.400 175.914 175.510 0.007 0.000 1.060 98 N CA 1.035 54.086 53.050 0.003 0.000 0.825 98 N CB -0.591 37.792 38.487 -0.173 0.000 1.132 98 N HN 0.860 nan 8.380 nan 0.000 0.564 99 D N -0.737 119.684 120.400 0.036 0.000 2.347 99 D HA -0.003 4.635 4.640 -0.003 0.000 0.215 99 D C 0.237 176.551 176.300 0.023 0.000 0.976 99 D CA 0.695 54.706 54.000 0.019 0.000 0.884 99 D CB -0.004 40.809 40.800 0.020 0.000 0.915 99 D HN 0.237 nan 8.370 nan 0.000 0.526 100 S N 0.021 115.742 115.700 0.034 0.000 2.525 100 S HA 0.579 5.047 4.470 -0.003 0.000 0.242 100 S C 0.443 175.055 174.600 0.020 0.000 1.164 100 S CA -0.162 58.053 58.200 0.024 0.000 1.154 100 S CB 0.588 63.803 63.200 0.025 0.000 0.875 100 S HN 0.745 nan 8.310 nan 0.000 0.482 101 G N 2.541 111.351 108.800 0.018 0.000 2.612 101 G HA2 -0.070 3.888 3.960 -0.003 0.000 0.686 101 G HA3 -0.070 3.888 3.960 -0.003 0.000 0.686 101 G C -3.502 171.411 174.900 0.022 0.000 1.274 101 G CA -1.408 43.702 45.100 0.016 0.000 0.849 101 G HN 0.143 nan 8.290 nan 0.000 0.595 102 P HA 0.372 nan 4.420 nan 0.000 0.265 102 P C -0.127 177.191 177.300 0.031 0.000 1.193 102 P CA 0.169 63.296 63.100 0.046 0.000 0.765 102 P CB 0.550 32.288 31.700 0.062 0.000 0.823 103 R N 2.349 122.874 120.500 0.042 0.000 2.836 103 R HA 0.483 4.821 4.340 -0.003 0.000 0.269 103 R C -0.095 176.128 176.300 -0.129 0.000 1.010 103 R CA -0.901 55.117 56.100 -0.137 0.000 0.930 103 R CB 1.824 31.891 30.300 -0.388 0.000 1.218 103 R HN 0.439 nan 8.270 nan 0.000 0.473 104 R N 1.637 121.998 120.500 -0.232 0.000 2.346 104 R HA 0.406 4.744 4.340 -0.003 0.000 0.311 104 R C -0.763 175.358 176.300 -0.299 0.000 0.983 104 R CA -0.483 55.554 56.100 -0.105 0.000 0.880 104 R CB 0.938 31.210 30.300 -0.047 0.000 1.100 104 R HN 0.505 nan 8.270 nan 0.000 0.453 105 Y N 0.219 120.558 120.300 0.066 0.000 2.364 105 Y HA 0.295 4.841 4.550 -0.007 0.000 0.340 105 Y C 0.321 176.184 175.900 -0.062 0.000 0.975 105 Y CA -0.563 57.530 58.100 -0.010 0.000 1.089 105 Y CB 2.471 40.941 38.460 0.015 0.000 1.192 105 Y HN 0.374 nan 8.280 nan 0.000 0.454 106 T N 5.097 119.667 114.554 0.027 0.000 2.807 106 T HA 0.523 4.871 4.350 -0.003 0.000 0.279 106 T C -0.755 173.916 174.700 -0.048 0.000 0.993 106 T CA -0.549 61.536 62.100 -0.025 0.000 0.970 106 T CB 0.728 69.570 68.868 -0.043 0.000 0.950 106 T HN 0.226 nan 8.240 nan 0.000 0.441 107 I N 3.089 123.620 120.570 -0.065 0.000 2.355 107 I HA 0.596 4.764 4.170 -0.003 0.000 0.288 107 I C 0.285 176.365 176.117 -0.063 0.000 0.999 107 I CA -1.255 60.000 61.300 -0.076 0.000 1.163 107 I CB 0.656 38.611 38.000 -0.075 0.000 1.316 107 I HN 0.705 nan 8.210 nan 0.000 0.454 108 A N 5.359 128.151 122.820 -0.047 0.000 2.324 108 A HA 0.964 5.282 4.320 -0.003 0.000 0.330 108 A C -0.395 177.176 177.584 -0.021 0.000 1.165 108 A CA -0.448 51.565 52.037 -0.040 0.000 0.813 108 A CB 1.414 20.397 19.000 -0.028 0.000 1.197 108 A HN 0.834 nan 8.150 nan 0.000 0.484 109 A N 1.227 124.030 122.820 -0.028 0.000 2.475 109 A HA 0.699 5.018 4.320 -0.003 0.000 0.301 109 A C -1.474 176.115 177.584 0.008 0.000 1.059 109 A CA -0.431 51.607 52.037 0.002 0.000 0.710 109 A CB 1.361 20.336 19.000 -0.042 0.000 1.288 109 A HN 1.674 nan 8.150 nan 0.000 0.408 110 L N 2.390 123.656 121.223 0.071 0.000 2.333 110 L HA 0.737 5.075 4.340 -0.003 0.000 0.280 110 L C -1.392 175.579 176.870 0.169 0.000 1.004 110 L CA -0.289 54.605 54.840 0.089 0.000 0.820 110 L CB 1.101 43.214 42.059 0.089 0.000 1.247 110 L HN 0.617 nan 8.230 nan 0.000 0.416 111 L N 4.406 125.744 121.223 0.192 0.000 2.329 111 L HA 0.702 5.040 4.340 -0.003 0.000 0.279 111 L C -0.200 177.022 176.870 0.588 0.000 1.014 111 L CA -0.405 54.658 54.840 0.372 0.000 0.814 111 L CB 1.866 44.075 42.059 0.250 0.000 1.257 111 L HN 0.647 nan 8.230 nan 0.000 0.424 112 S N 1.951 117.973 115.700 0.536 0.000 2.634 112 S HA 0.474 4.942 4.470 -0.003 0.000 0.296 112 S C -2.107 172.457 174.600 -0.060 0.000 1.104 112 S CA -1.025 57.337 58.200 0.269 0.000 0.920 112 S CB 2.368 65.658 63.200 0.149 0.000 1.111 112 S HN 0.366 nan 8.310 nan 0.000 0.493 113 P HA 0.006 nan 4.420 nan 0.000 0.218 113 P C -0.009 177.184 177.300 -0.178 0.000 1.149 113 P CA 1.220 63.867 63.100 -0.754 0.000 0.817 113 P CB 0.065 31.424 31.700 -0.569 0.000 0.785 114 Y N -1.854 118.401 120.300 -0.075 0.000 2.660 114 Y HA 0.456 5.004 4.550 -0.004 0.000 0.254 114 Y C 0.654 176.636 175.900 0.138 0.000 1.176 114 Y CA -0.149 57.946 58.100 -0.009 0.000 1.195 114 Y CB 0.568 38.930 38.460 -0.164 0.000 1.190 114 Y HN -0.183 nan 8.280 nan 0.000 0.535 115 S N 0.026 115.936 115.700 0.349 0.000 2.547 115 S HA 0.683 5.152 4.470 -0.003 0.000 0.270 115 S C -1.840 172.922 174.600 0.271 0.000 1.150 115 S CA -0.478 57.873 58.200 0.251 0.000 0.850 115 S CB 0.891 64.163 63.200 0.119 0.000 1.118 115 S HN 0.186 nan 8.310 nan 0.000 0.461 116 Y N -0.145 120.192 120.300 0.063 0.000 2.609 116 Y HA 0.820 5.366 4.550 -0.007 0.000 0.336 116 Y C -0.665 175.246 175.900 0.018 0.000 1.129 116 Y CA -0.718 57.410 58.100 0.045 0.000 1.040 116 Y CB 0.874 39.337 38.460 0.005 0.000 1.310 116 Y HN 0.730 nan 8.280 nan 0.000 0.460 117 S N 0.747 116.582 115.700 0.225 0.000 2.599 117 S HA 0.870 5.339 4.470 -0.003 0.000 0.294 117 S C -1.053 173.672 174.600 0.208 0.000 1.094 117 S CA -0.267 58.019 58.200 0.142 0.000 0.931 117 S CB 2.115 65.352 63.200 0.062 0.000 1.093 117 S HN 1.213 nan 8.310 nan 0.000 0.488 118 T N 0.383 115.026 114.554 0.149 0.000 2.900 118 T HA 0.693 5.042 4.350 -0.003 0.000 0.303 118 T C -1.244 173.488 174.700 0.053 0.000 1.142 118 T CA -0.273 61.891 62.100 0.107 0.000 1.007 118 T CB 1.924 70.871 68.868 0.132 0.000 1.156 118 T HN 0.954 nan 8.240 nan 0.000 0.490 119 T N 1.366 115.932 114.554 0.020 0.000 2.900 119 T HA 0.776 5.125 4.350 -0.003 0.000 0.303 119 T C -1.395 173.287 174.700 -0.030 0.000 1.142 119 T CA -0.250 61.850 62.100 -0.000 0.000 1.007 119 T CB 1.303 70.172 68.868 0.002 0.000 1.156 119 T HN 0.993 nan 8.240 nan 0.000 0.490 120 A N 2.579 125.373 122.820 -0.043 0.000 2.330 120 A HA 0.782 5.100 4.320 -0.003 0.000 0.327 120 A C -0.879 176.678 177.584 -0.044 0.000 1.155 120 A CA -0.547 51.450 52.037 -0.067 0.000 0.803 120 A CB 1.274 20.205 19.000 -0.115 0.000 1.208 120 A HN 0.720 nan 8.150 nan 0.000 0.477 121 V N 2.930 122.815 119.914 -0.047 0.000 2.384 121 V HA 0.465 4.583 4.120 -0.003 0.000 0.287 121 V C -0.465 175.578 176.094 -0.086 0.000 1.020 121 V CA -0.419 61.849 62.300 -0.052 0.000 0.850 121 V CB 1.289 33.086 31.823 -0.044 0.000 0.987 121 V HN 0.631 nan 8.190 nan 0.000 0.436 122 V N 4.399 124.244 119.914 -0.114 0.000 2.487 122 V HA 0.700 4.818 4.120 -0.003 0.000 0.298 122 V C 0.165 176.147 176.094 -0.188 0.000 1.028 122 V CA -0.366 61.793 62.300 -0.234 0.000 0.860 122 V CB 2.160 33.845 31.823 -0.229 0.000 0.991 122 V HN 1.004 nan 8.190 nan 0.000 0.427 123 T N 0.645 115.072 114.554 -0.212 0.000 2.893 123 T HA 0.531 4.879 4.350 -0.003 0.000 0.291 123 T C -0.681 173.939 174.700 -0.134 0.000 1.028 123 T CA -0.808 61.213 62.100 -0.131 0.000 0.995 123 T CB 1.992 70.809 68.868 -0.086 0.000 1.051 123 T HN 0.472 nan 8.240 nan 0.000 0.470 124 N N 2.837 121.486 118.700 -0.084 0.000 2.444 124 N HA 0.486 5.225 4.740 -0.003 0.000 0.262 124 N C -2.294 173.193 175.510 -0.038 0.000 0.974 124 N CA -1.497 51.515 53.050 -0.063 0.000 0.933 124 N CB 0.508 38.967 38.487 -0.045 0.000 1.137 124 N HN 0.540 nan 8.380 nan 0.000 0.498 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 125 P CB 0.000 31.704 31.700 0.007 0.000 0.726